Mrv0541 02231222472D          

 63 62  0  0  1  0            999 V2000
   24.1967   -7.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4913   -8.0440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7862   -7.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9019   -8.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0809   -8.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4913   -8.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6071   -7.6369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.0143   -8.3420    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.2000   -6.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3124   -7.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0175   -7.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7228   -7.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4280   -7.6369    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.0208   -8.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0807   -6.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1333   -8.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614   -8.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758   -7.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7904   -8.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5049   -8.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2194   -7.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9339   -8.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6485   -8.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630   -7.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0776   -8.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7922   -8.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5066   -7.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2212   -8.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9357   -8.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6502   -7.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3647   -8.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0793   -8.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7937   -7.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5083   -8.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2228   -8.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9373   -7.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6519   -8.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3664   -7.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3664   -6.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7718   -8.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863   -9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2008   -8.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9153   -8.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6299   -9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443   -8.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0589   -8.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7735   -9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4880   -8.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2026   -8.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9170   -9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6316   -8.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0607   -9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7751   -8.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4897   -8.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2042   -9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9187   -8.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3478   -9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0623   -8.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7769   -9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7769  -10.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3199   -8.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61  6  1  0  0  0  0
 61 62  2  0  0  0  0
  2 63  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008748

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C52H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,38-41,50H,6-7,12-13,18-19,24-25,30-31,36-37,42-49H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-/t50-/m1/s1

> <INCHI_KEY>
XLKQWAMTMYIQMG-SVUPRYTISA-N

> <FORMULA>
C52H80NO8P

> <MOLECULAR_WEIGHT>
878.1673

> <EXACT_MASS>
877.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
99.31767569359278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
9.105560479194923

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063925514

> <JCHEM_PKA_STRONGEST_BASIC>
-6.747572467635045

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
284.47630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008748

> <GENERIC_NAME>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$